| Synonyms | |
| Molecule Category | Free-form |
| UNII | X045WJ989B |
| Source | Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ... |
Structure
| InChI Key | WSWCOQWTEOXDQX-MQQKCMAXSA-N |
|---|---|
| Smiles | |
| InChI |
|
Physicochemical Descriptors
| Property Name | Value |
|---|---|
| Molecular Formula | C6H8O2 |
| Molecular Weight | 112.13 |
| AlogP | 1.36 |
| Hydrogen Bond Acceptor | 2.0 |
| Hydrogen Bond Donor | 1.0 |
| Number of Rotational Bond | 2.0 |
| Polar Surface Area | 37.29 |
| Molecular species | ACID |
| Aromatic Rings | 0.0 |
| Heavy Atoms | 8.0 |
Cross References
| Resources | Reference |
|---|---|
| ChEMBL | CHEMBL250212 |
| FDA SRS | X045WJ989B |
| SureChEMBL | SCHEMBL1647 |
CONTENTS
